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Y7Tm

Alexandria ALEX

Alex-ID: agm015359802 · Space group: Pmmn (#59)

Basic Information

Formula
Y7Tm
Alex-ID
agm015359802
Elements
2
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
517.64
ų
Cell a
5.6392
Å
Cell b
7.2881
Å
Cell c
12.5950
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y7Tm
Y
14.00 · 87.5%
Tm
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-0.0025
eV/atom
Corrected total energy
-99.4659
eV
Raw total energy
-99.4659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
29.5377
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB7_262_spg59

Decomposition

Y15Tm Y5Tm

Computed at

2025-01-17 06:58:13

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm015359802).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm015359802
data_agm015359802
_cell_length_a     5.63921
_cell_length_b     7.28810
_cell_length_c     12.59500
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       517.64378
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Y1 Y 0.00000 0.00000 0.41781 1.00000
  Y2 Y 0.50000 0.74901 0.33492 1.00000
  Y3 Y 0.00000 0.75099 0.66508 1.00000
  Y4 Y 0.50000 0.50000 0.58219 1.00000
  Y5 Y 0.00000 0.24901 0.66508 1.00000
  Y6 Y 0.50000 0.25099 0.33492 1.00000
  Y7 Y 0.50000 0.00000 0.08413 1.00000
  Y8 Y 0.00000 0.00000 0.91667 1.00000
  Y9 Y 0.50000 0.75048 0.83246 1.00000
  Y10 Y 0.00000 0.74952 0.16754 1.00000
  Y11 Y 0.50000 0.50000 0.08333 1.00000
  Y12 Y 0.00000 0.50000 0.91587 1.00000
  Y13 Y 0.00000 0.25048 0.16754 1.00000
  Y14 Y 0.50000 0.24952 0.83246 1.00000
  Tm1 Tm 0.50000 0.00000 0.58351 1.00000
  Tm2 Tm 0.00000 0.50000 0.41649 1.00000
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